3-[4-hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 265596
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: n1c(nc(c(c1O)CCC(=O)O)C)c1ncccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1O)c1ccccn1
• InChI: InChI=1S/C13H13N3O3/c1-8-9(5-6-11(17)18)13(19)16-12(15-8)10-4-2-3-7-14-10/h2-4,7H,5-6H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: HAKZQBIYSLCGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[4-hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidin-5-yl]propanoic acid
• 别名: 3-[4-hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidin-5-yl]propanoic acid

登记号

• MDL号: MFCD13339850
• PubChem SID: 164321506
• PubChem CID: 47002463

理论计算性质

• Acid pKa: 3.6267135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29167745
• LogD (pH = 7.4): -1.2059647
• Log P: 2.1678905
• 摩尔折射率: 78.399 cm^3
• 极化性: 26.356485 Å^3
• 极化表面积: 96.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 168 - 170°C
• 疏水性(logP): 1.414

产品相关信息

• 纯度: 95%